2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid

C24H32FNO6 — CID 163678160

IUPAC2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
SMILESCC1(N(C(=O)OCC2CCC(COCC(=O)O)CC2)c2ccc(F)cc2)CC=C(O)CC1
InChIInChI=1S/C24H32FNO6/c1-24(12-10-21(27)11-13-24)26(20-8-6-19(25)7-9-20)23(30)32-15-18-4-2-17(3-5-18)14-31-16-22(28)29/h6-10,17-18,27H,2-5,11-16H2,1H3,(H,28,29)
InChIKeyJIMLBOXFSUVRNN-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.06
Rot. Bonds8

About 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid (PubChem CID 163678160) has the molecular formula C24H32FNO6 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
PubChem CID163678160
Molecular FormulaC24H32FNO6
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
SMILESCC1(N(C(=O)OCC2CCC(COCC(=O)O)CC2)c2ccc(F)cc2)CC=C(O)CC1
InChIInChI=1S/C24H32FNO6/c1-24(12-10-21(27)11-13-24)26(20-8-6-19(25)7-9-20)23(30)32-15-18-4-2-17(3-5-18)14-31-16-22(28)29/h6-10,17-18,27H,2-5,11-16H2,1H3,(H,28,29)
InChIKeyJIMLBOXFSUVRNN-UHFFFAOYSA-N
XLogP5.06
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid with MolForge

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Related Compounds

sodium;2-[[4-[[(3-fluorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid;hydride
CID 173215030
2-[[4-[[2-(4-fluorophenyl)-3-methylphenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
CID 140562534
cyclohexylmethyl N-(3-fluoro-4-methylphenyl)-N-(3-fluorophenyl)carbamate;2-methoxyacetic acid
CID 143865582
propyl 2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetate
CID 170655002
2-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methoxy]acetic acid
CID 166266451
2-(cyclohexylmethoxy)-1-(4-fluorophenyl)ethanone
CID 62383925
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
2-[[4-[[2-(3-chloro-4-fluorophenyl)-3-fluorophenyl]carbamoyloxymethyl]cyclohexyl]methoxy]acetic acid
CID 140562491
2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
CID 151116248
2-(cyclopropylmethoxy)-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 78892616
cyclohexylmethyl N-phenyl-N-pyridin-2-ylcarbamate;2-methoxyacetic acid
CID 143865612
2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
CID 158975082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid (CID 163678160) is 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid is CC1(N(C(=O)OCC2CCC(COCC(=O)O)CC2)c2ccc(F)cc2)CC=C(O)CC1.
What is the InChIKey of 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is JIMLBOXFSUVRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO6/c1-24(12-10-21(27)11-13-24)26(20-8-6-19(25)7-9-20)23(30)32-15-18-4-2-17(3-5-18)14-31-16-22(28)29/h6-10,17-18,27H,2-5,11-16H2,1H3,(H,28,29).
What are the key properties of 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 449.52 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4-fluorophenyl)-(4-hydroxy-1-methylcyclohex-3-en-1-yl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 163678160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).